(2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C25H33N3O5 — CID 10095540

IUPAC(2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CC1
InChIInChI=1S/C25H33N3O5/c1-27-13-15-28(16-14-27)12-5-17-32-22-10-8-20(9-11-22)18-23(24(29)30)26-25(31)33-19-21-6-3-2-4-7-21/h2-4,6-11,23H,5,12-19H2,1H3,(H,26,31)(H,29,30)/t23-/m0/s1
InChIKeyZVGNEAQCBGKTTQ-QHCPKHFHSA-N
MW455.56 g/mol
LogP2.62
Rot. Bonds11

About (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10095540) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10095540
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CC1
InChIInChI=1S/C25H33N3O5/c1-27-13-15-28(16-14-27)12-5-17-32-22-10-8-20(9-11-22)18-23(24(29)30)26-25(31)33-19-21-6-3-2-4-7-21/h2-4,6-11,23H,5,12-19H2,1H3,(H,26,31)(H,29,30)/t23-/m0/s1
InChIKeyZVGNEAQCBGKTTQ-QHCPKHFHSA-N
XLogP2.62
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10095540) is (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZVGNEAQCBGKTTQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-27-13-15-28(16-14-27)12-5-17-32-22-10-8-20(9-11-22)18-23(24(29)30)26-25(31)33-19-21-6-3-2-4-7-21/h2-4,6-11,23H,5,12-19H2,1H3,(H,26,31)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 455.56 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10095540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).